1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H18F4N6O3 — CID 10163421

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(N4CCOCC4)cc3F)cc12
InChIInChI=1S/C22H18F4N6O3/c23-15-10-12(31-5-7-34-8-6-31)1-3-16(15)28-21(33)17-11-19(22(24,25)26)29-32(17)13-2-4-18-14(9-13)20(27)30-35-18/h1-4,9-11H,5-8H2,(H2,27,30)(H,28,33)
InChIKeyIJULQVPTGWFUIR-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.84
Rot. Bonds4

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10163421) has the molecular formula C22H18F4N6O3 and a molecular weight of 490.42 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10163421
Molecular FormulaC22H18F4N6O3
Molecular Weight490.42 g/mol
Exact Mass490.14
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(N4CCOCC4)cc3F)cc12
InChIInChI=1S/C22H18F4N6O3/c23-15-10-12(31-5-7-34-8-6-31)1-3-16(15)28-21(33)17-11-19(22(24,25)26)29-32(17)13-2-4-18-14(9-13)20(27)30-35-18/h1-4,9-11H,5-8H2,(H2,27,30)(H,28,33)
InChIKeyIJULQVPTGWFUIR-UHFFFAOYSA-N
XLogP3.84
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10163421) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(N4CCOCC4)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IJULQVPTGWFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O3/c23-15-10-12(31-5-7-34-8-6-31)1-3-16(15)28-21(33)17-11-19(22(24,25)26)29-32(17)13-2-4-18-14(9-13)20(27)30-35-18/h1-4,9-11H,5-8H2,(H2,27,30)(H,28,33).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 490.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10163421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).